5-(2H3)methyl-5-propyl-1,3-dioxan-2-one

• ChemBase ID: 173945
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C1OC(=O)OCC1(CCC)C
• Canonical SMILES: CCCC1(C)COC(=O)OC1
• InChI: InChI=1S/C8H14O3/c1-3-4-8(2)5-10-7(9)11-6-8/h3-6H2,1-2H3
• InChIKey: QPAWSFWKAUAJKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl-5-propyl-1,3-dioxan-2-one
• IUPAC Traditional name: 5-(^2H₃)methyl-5-propyl-1,3-dioxan-2-one
• Synonyms: Carbonic Acid 2-(Methyl-d3)-2-propyltrimethylene-d3 Ester; NSC 65885-d3; 5-Methyl-5-propyl-2-dioxanone-d3

Database IDs

• CAS Number: 1184973-36-1
• PubChem SID: 164229855
• PubChem CID: 71434116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2910867
• LogD (pH = 7.4): 2.2910867
• Log P: 2.2910867
• Molar Refractivity: 39.8941 cm^3
• Polarizability: 16.226404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil
• Boiling Point: 90-93°C@0.02mm

DETAILS

Toronto Research Chemicals - M320577

A deuterated intermediate in the synthesis of Carisoprodol.